NP-MRD: Showing NP-Card for ponganone ix (NP0263904)

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Record Information

Version

2.0

Created at

2022-09-08 07:14:43 UTC

Updated at

2022-09-08 07:14:43 UTC

NP-MRD ID

NP0263904

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ponganone ix

Description

Ponganone ix belongs to the class of organic compounds known as butyrophenones. Butyrophenones are compounds containing 1-phenylbutan-1-one moiety. Thus, ponganone IX is considered to be a flavonoid lipid molecule. ponganone ix is found in Pongamia pinnata. Ponganone ix is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1533004231522552D          

 26 29  0  0  0  0            999 V2000
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    6.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732    6.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088    6.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 18 26  1  0  0  0  0
M  END

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.2495    2.6914   -2.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032    2.3562   -1.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669    1.0166   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    0.2726   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321    0.8507   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    2.0780   -1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498    0.0983   -1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740    0.2373    0.2971 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5765    1.5466    0.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613    2.0454    1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177   -0.5657    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672   -1.4583   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313   -2.1815   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664   -2.0365    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -1.1615    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945   -0.4463    1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985   -1.2349    2.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6625   -1.9786    1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810   -2.6143    0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479   -1.0479   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532   -1.6039   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4978   -0.8403   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7788   -1.1108    0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5227   -0.0463    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6826    0.9710   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983    0.4849   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    1.8932   -3.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479    2.7197   -2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    3.6966   -2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    0.4687   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466   -0.9720   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810   -0.1253    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    1.4794    2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    2.0534    1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    3.1167    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048   -1.5609   -1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787   -2.8600   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    0.2316    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5175   -1.3104    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0833   -2.7142    2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -1.7206   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532   -2.6627    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5784   -0.0279    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0091    1.9726   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  2  0
  5  4  1  0
  4 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26  3  2  0
  3  2  1  0
  2  1  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 19  1  0
 19 18  1  0
 18 17  1  0
 17 15  1  0
 15 16  2  0
  3  4  1  0
 16 11  1  0
 26 22  1  0
 15 14  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
  8 32  1  1
  7 30  1  0
  7 31  1  0
 20 41  1  0
 21 42  1  0
 24 43  1  0
 25 44  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 12 36  1  0
 13 37  1  0
 18 39  1  0
 18 40  1  0
 16 38  1  0
M  END

  Mrv1533004231522552D          

 26 29  0  0  0  0            999 V2000
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    6.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732    6.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088    6.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0263904

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CC(=O)C1=CC=C2OC=CC2=C1OC)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-22-18(12-3-5-17-19(9-12)26-11-25-17)10-15(21)13-4-6-16-14(7-8-24-16)20(13)23-2/h3-9,18H,10-11H2,1-2H3

> <INCHI_KEY>
RANWLOKZQCJYQF-UHFFFAOYSA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.358

> <EXACT_MASS>
354.1103383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.96584446570315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)-3-methoxy-1-(4-methoxy-1-benzofuran-5-yl)propan-1-one

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.002710318666667

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.244172344282912

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8369344851414957

> <JCHEM_POLAR_SURFACE_AREA>
67.13000000000001

> <JCHEM_REFRACTIVITY>
92.96760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ponganone IX

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       8.925   2.073   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.925   3.613   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.259   5.923   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.925  11.313   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.245  12.819   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.777  12.980   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.403  11.573   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.259   9.003   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.592   8.233   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.592   6.693   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10   15                                                  
CONECT   15   14    7   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    3   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21   26                                                  
CONECT   26   25   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₆

Average Mass

354.3580 Da

Monoisotopic Mass

354.11034 Da

IUPAC Name

3-(2H-1,3-benzodioxol-5-yl)-3-methoxy-1-(4-methoxy-1-benzofuran-5-yl)propan-1-one

Traditional Name

ponganone IX

CAS Registry Number

Not Available

SMILES

COC(CC(=O)C1=CC=C2OC=CC2=C1OC)C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C20H18O6/c1-22-18(12-3-5-17-19(9-12)26-11-25-17)10-15(21)13-4-6-16-14(7-8-24-16)20(13)23-2/h3-9,18H,10-11H2,1-2H3

InChI Key

RANWLOKZQCJYQF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pongamia pinnata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as butyrophenones. Butyrophenones are compounds containing 1-phenylbutan-1-one moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Butyrophenones

Direct Parent

Butyrophenones

Alternative Parents

Substituents

Butyrophenone
Benzodioxole
Benzofuran
Anisole
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Heteroaromatic compound
Furan
Ketone
Ether
Dialkyl ether
Oxacycle
Acetal
Organoheterocyclic compound
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120584 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.09	ALOGPS
logP	3	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.24	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	67.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	92.97 m³·mol⁻¹	ChemAxon
Polarizability	36.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15160710

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ponganone ix (NP0263904)

MOL for NP0263904 (ponganone ix)

3D MOL for NP0263904 (ponganone ix)

3D SDF for NP0263904 (ponganone ix)

3D-SDF for NP0263904 (ponganone ix)

PDB for NP0263904 (ponganone ix)

3D PDB for NP0263904 (ponganone ix)

SMILES for NP0263904 (ponganone ix)

INCHI for NP0263904 (ponganone ix)

Structure for NP0263904 (ponganone ix)

3D Structure for NP0263904 (ponganone ix)